cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H15F2NO3 — CID 122082889

IUPACcis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(C(F)F)c1
InChIInChI=1S/C14H15F2NO3/c1-14(2)9(10(14)13(19)20)12(18)17-8-5-3-4-7(6-8)11(15)16/h3-6,9-11H,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyLLGAMEWXSRMZEQ-ZJUUUORDSA-N
MW283.27 g/mol
LogP2.92
Rot. Bonds4

About cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122082889) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122082889
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Namecis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(C(F)F)c1
InChIInChI=1S/C14H15F2NO3/c1-14(2)9(10(14)13(19)20)12(18)17-8-5-3-4-7(6-8)11(15)16/h3-6,9-11H,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyLLGAMEWXSRMZEQ-ZJUUUORDSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95388658
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391295
cis-(1R,3S)-3-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065453
trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391491
cis-(1R,3S)-3-[[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858892
cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114093278
2-amino-N-[3-(difluoromethyl)phenyl]propanamide;hydrochloride
CID 119314355

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122082889) is cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(C(F)F)c1.
What is the InChIKey of cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LLGAMEWXSRMZEQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-14(2)9(10(14)13(19)20)12(18)17-8-5-3-4-7(6-8)11(15)16/h3-6,9-11H,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 283.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122082889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).