[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol

C12H15F3N2O — CID 113313129

IUPAC[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol
SMILESNc1ccc(NCC2(CO)CC2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)9-5-8(1-2-10(9)16)17-6-11(7-18)3-4-11/h1-2,5,17-18H,3-4,6-7,16H2
InChIKeyLPFOUBAAQKBHMQ-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.47
Rot. Bonds4

About [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol

[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol (PubChem CID 113313129) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol
PubChem CID113313129
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol
SMILESNc1ccc(NCC2(CO)CC2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)9-5-8(1-2-10(9)16)17-6-11(7-18)3-4-11/h1-2,5,17-18H,3-4,6-7,16H2
InChIKeyLPFOUBAAQKBHMQ-UHFFFAOYSA-N
XLogP2.47
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol?
The IUPAC name of [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol (CID 113313129) is [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol is Nc1ccc(NCC2(CO)CC2)cc1C(F)(F)F.
What is the InChIKey of [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol?
The InChIKey is LPFOUBAAQKBHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)9-5-8(1-2-10(9)16)17-6-11(7-18)3-4-11/h1-2,5,17-18H,3-4,6-7,16H2.
What are the key properties of [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol?
[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol has a molecular weight of 260.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol is sourced from PubChem (CID 113313129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).