(3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C18H18ClF3N2O3 — CID 6416613

IUPAC(3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)(C(=O)/C1=N\O)C2(C)C
InChIInChI=1S/C18H18ClF3N2O3/c1-15(2)16(3)6-7-17(15,13(25)12(16)24-27)14(26)23-11-8-9(18(20,21)22)4-5-10(11)19/h4-5,8,27H,6-7H2,1-3H3,(H,23,26)/b24-12+
InChIKeyBRKQHKNWXGDICX-WYMPLXKRSA-N
MW402.80 g/mol
LogP4.52
Rot. Bonds2

About (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

(3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6416613) has the molecular formula C18H18ClF3N2O3 and a molecular weight of 402.80 g/mol. Its IUPAC name is (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6416613
Molecular FormulaC18H18ClF3N2O3
Molecular Weight402.80 g/mol
Exact Mass402.10
IUPAC Name(3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)(C(=O)/C1=N\O)C2(C)C
InChIInChI=1S/C18H18ClF3N2O3/c1-15(2)16(3)6-7-17(15,13(25)12(16)24-27)14(26)23-11-8-9(18(20,21)22)4-5-10(11)19/h4-5,8,27H,6-7H2,1-3H3,(H,23,26)/b24-12+
InChIKeyBRKQHKNWXGDICX-WYMPLXKRSA-N
XLogP4.52
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838850
N-(2,5-dichlorophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862407
3-hydroxyimino-4,7,7-trimethyl-2-oxo-N-pyridin-4-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 6838804
(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416616
N-(2,4-dichlorophenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 4628369
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
CID 80599070
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4504932
1-N-butyl-1-N'-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108971123
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17479149
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108981000

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 6416613) is (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)(C(=O)/C1=N\O)C2(C)C.
What is the InChIKey of (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is BRKQHKNWXGDICX-WYMPLXKRSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3/c1-15(2)16(3)6-7-17(15,13(25)12(16)24-27)14(26)23-11-8-9(18(20,21)22)4-5-10(11)19/h4-5,8,27H,6-7H2,1-3H3,(H,23,26)/b24-12+.
What are the key properties of (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 402.80 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6416613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).