[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid

C10H11F3N2O2 — CID 175778301

IUPAC[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid
SMILESC[C@@H](N)c1cc(NC(=O)O)cc(C(F)F)c1F
InChIInChI=1S/C10H11F3N2O2/c1-4(14)6-2-5(15-10(16)17)3-7(8(6)11)9(12)13/h2-4,9,15H,14H2,1H3,(H,16,17)/t4-/m1/s1
InChIKeyCDBNBVJEDGFSKS-SCSAIBSYSA-N
MW248.20 g/mol
LogP2.87
Rot. Bonds3

About [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid

[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid (PubChem CID 175778301) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid
PubChem CID175778301
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid
SMILESC[C@@H](N)c1cc(NC(=O)O)cc(C(F)F)c1F
InChIInChI=1S/C10H11F3N2O2/c1-4(14)6-2-5(15-10(16)17)3-7(8(6)11)9(12)13/h2-4,9,15H,14H2,1H3,(H,16,17)/t4-/m1/s1
InChIKeyCDBNBVJEDGFSKS-SCSAIBSYSA-N
XLogP2.87
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid?
The IUPAC name of [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid (CID 175778301) is [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid.
What is the SMILES notation for [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid?
The canonical SMILES for [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid is C[C@@H](N)c1cc(NC(=O)O)cc(C(F)F)c1F.
What is the InChIKey of [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid?
The InChIKey is CDBNBVJEDGFSKS-SCSAIBSYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-4(14)6-2-5(15-10(16)17)3-7(8(6)11)9(12)13/h2-4,9,15H,14H2,1H3,(H,16,17)/t4-/m1/s1.
What are the key properties of [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid?
[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid has a molecular weight of 248.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid is sourced from PubChem (CID 175778301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).