(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

C13H16FNO — CID 137467542

IUPAC(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1ccc(F)cc1NC(=O)[C@H]1CC1(C)C
InChIInChI=1S/C13H16FNO/c1-8-4-5-9(14)6-11(8)15-12(16)10-7-13(10,2)3/h4-6,10H,7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyGRLPLGYRVVKJOI-SNVBAGLBSA-N
MW221.27 g/mol
LogP3.12
Rot. Bonds2

About (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 137467542) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID137467542
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1ccc(F)cc1NC(=O)[C@H]1CC1(C)C
InChIInChI=1S/C13H16FNO/c1-8-4-5-9(14)6-11(8)15-12(16)10-7-13(10,2)3/h4-6,10H,7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyGRLPLGYRVVKJOI-SNVBAGLBSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-N-(4,5-difluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 144562744
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341
cis-(1R,2S)-N-(5-fluoro-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 7777713
N-(5-fluoro-2-methylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013638
N-(5-amino-2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107000303
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
trans-(1R,3R)-N-(5-fluoro-2-methylphenyl)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide
CID 118160732
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-4-fluorobenzoic acid
CID 107175114
4-(aminomethyl)-N-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxamide
CID 79526871
3-[(5-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782434
(1S,2R,3R,4S)-3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98212966
(2S)-N-(5-fluoro-2-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119674019

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 137467542) is (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is Cc1ccc(F)cc1NC(=O)[C@H]1CC1(C)C.
What is the InChIKey of (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is GRLPLGYRVVKJOI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16FNO/c1-8-4-5-9(14)6-11(8)15-12(16)10-7-13(10,2)3/h4-6,10H,7H2,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 221.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 137467542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).