(1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide

C14H23Br2NO — CID 51405048

IUPAC(1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)[C@]2(C)CC2(Br)Br)CC(C)(C)C1
InChIInChI=1S/C14H23Br2NO/c1-9-5-10(7-12(2,3)6-9)17-11(18)13(4)8-14(13,15)16/h9-10H,5-8H2,1-4H3,(H,17,18)/t9-,10+,13-/m0/s1
InChIKeyWSBIMAVZWQQWPS-CWSCBRNRSA-N
MW381.15 g/mol
LogP4.21
Rot. Bonds2

About (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide

(1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide (PubChem CID 51405048) has the molecular formula C14H23Br2NO and a molecular weight of 381.15 g/mol. Its IUPAC name is (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
PubChem CID51405048
Molecular FormulaC14H23Br2NO
Molecular Weight381.15 g/mol
Exact Mass379.01
IUPAC Name(1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H](NC(=O)[C@]2(C)CC2(Br)Br)CC(C)(C)C1
InChIInChI=1S/C14H23Br2NO/c1-9-5-10(7-12(2,3)6-9)17-11(18)13(4)8-14(13,15)16/h9-10H,5-8H2,1-4H3,(H,17,18)/t9-,10+,13-/m0/s1
InChIKeyWSBIMAVZWQQWPS-CWSCBRNRSA-N
XLogP4.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R)-2,2-dibromo-1-methyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
CID 27520887
(1R)-2,2-dichloro-1-methyl-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
CID 6571789
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228
2-(4-bromophenyl)-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
CID 831549
N'-(3,3,5-trimethylcyclohexyl)butanediamide
CID 121317359
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
CID 25406909
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
CID 25406912
1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549
4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673806
2-amino-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 2806551
cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124714504
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]naphthalene-1-carboxamide
CID 1206106

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide (CID 51405048) is (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide is C[C@H]1C[C@@H](NC(=O)[C@]2(C)CC2(Br)Br)CC(C)(C)C1.
What is the InChIKey of (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide?
The InChIKey is WSBIMAVZWQQWPS-CWSCBRNRSA-N. The full InChI is InChI=1S/C14H23Br2NO/c1-9-5-10(7-12(2,3)6-9)17-11(18)13(4)8-14(13,15)16/h9-10H,5-8H2,1-4H3,(H,17,18)/t9-,10+,13-/m0/s1.
What are the key properties of (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide?
(1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide has a molecular weight of 381.15 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51405048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).