cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H14F3NO4 — CID 125131870

IUPACcis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(OCC(F)(F)F)cc1)[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)7-22-9-3-1-8(2-4-9)6-18-12(19)10-5-11(10)13(20)21/h1-4,10-11H,5-7H2,(H,18,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyNIRSEFWJQINJSC-WDEREUQCSA-N
MW317.26 g/mol
LogP1.96
Rot. Bonds6

About cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131870) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131870
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namecis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(OCC(F)(F)F)cc1)[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)7-22-9-3-1-8(2-4-9)6-18-12(19)10-5-11(10)13(20)21/h1-4,10-11H,5-7H2,(H,18,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyNIRSEFWJQINJSC-WDEREUQCSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
cis-(1R,2S)-2-[(4-propan-2-yloxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125132224
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
3-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119701616
trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131684
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119277640
9-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984689
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119277633

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125131870) is cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(NCc1ccc(OCC(F)(F)F)cc1)[C@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NIRSEFWJQINJSC-WDEREUQCSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)7-22-9-3-1-8(2-4-9)6-18-12(19)10-5-11(10)13(20)21/h1-4,10-11H,5-7H2,(H,18,19)(H,20,21)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).