cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C17H14ClFN2O — CID 40573329

IUPACcis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1c(F)cccc1Cl)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H14ClFN2O/c18-15-7-4-8-16(19)14(15)10-20-21-17(22)13-9-12(13)11-5-2-1-3-6-11/h1-8,10,12-13H,9H2,(H,21,22)/b20-10-/t12-,13-/m0/s1
InChIKeyDXIHXYNLXYYGRG-XTMYOEJOSA-N
MW316.76 g/mol
LogP3.73
Rot. Bonds4

About cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 40573329) has the molecular formula C17H14ClFN2O and a molecular weight of 316.76 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID40573329
Molecular FormulaC17H14ClFN2O
Molecular Weight316.76 g/mol
Exact Mass316.08
IUPAC Namecis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1c(F)cccc1Cl)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H14ClFN2O/c18-15-7-4-8-16(19)14(15)10-20-21-17(22)13-9-12(13)11-5-2-1-3-6-11/h1-8,10,12-13H,9H2,(H,21,22)/b20-10-/t12-,13-/m0/s1
InChIKeyDXIHXYNLXYYGRG-XTMYOEJOSA-N
XLogP3.73
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7452524
trans-(1R,2R)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5392525
N-[(3-chlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832952
(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40553633
trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40606384
trans-(1S,2S)-N-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6587763
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
trans-(1S,2S)-2-phenyl-N-(pyridin-4-ylmethylideneamino)cyclopropane-1-carboxamide
CID 129359921

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 40573329) is cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C\c1c(F)cccc1Cl)[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is DXIHXYNLXYYGRG-XTMYOEJOSA-N. The full InChI is InChI=1S/C17H14ClFN2O/c18-15-7-4-8-16(19)14(15)10-20-21-17(22)13-9-12(13)11-5-2-1-3-6-11/h1-8,10,12-13H,9H2,(H,21,22)/b20-10-/t12-,13-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 316.76 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 40573329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).