2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid

C14H18FNO2 — CID 123536470

IUPAC2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid
SMILESN[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c15-11-4-2-10(3-5-11)12-7-9(8-14(17)18)1-6-13(12)16/h2-5,9,12-13H,1,6-8,16H2,(H,17,18)/t9-,12+,13-/m1/s1
InChIKeyIHZWFPVRLPWGKF-JIMOISOXSA-N
MW251.30 g/mol
LogP2.51
Rot. Bonds3

About 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid (PubChem CID 123536470) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid
PubChem CID123536470
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid
SMILESN[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c15-11-4-2-10(3-5-11)12-7-9(8-14(17)18)1-6-13(12)16/h2-5,9,12-13H,1,6-8,16H2,(H,17,18)/t9-,12+,13-/m1/s1
InChIKeyIHZWFPVRLPWGKF-JIMOISOXSA-N
XLogP2.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid (CID 123536470) is 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid is N[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid?
The InChIKey is IHZWFPVRLPWGKF-JIMOISOXSA-N. The full InChI is InChI=1S/C14H18FNO2/c15-11-4-2-10(3-5-11)12-7-9(8-14(17)18)1-6-13(12)16/h2-5,9,12-13H,1,6-8,16H2,(H,17,18)/t9-,12+,13-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid has a molecular weight of 251.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid is sourced from PubChem (CID 123536470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).