N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine

C11H12F5N — CID 64554825

IUPACN-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESFc1cc(F)cc(CCNCCC(F)(F)F)c1
InChIInChI=1S/C11H12F5N/c12-9-5-8(6-10(13)7-9)1-3-17-4-2-11(14,15)16/h5-7,17H,1-4H2
InChIKeyKBUNAASROQQCJB-UHFFFAOYSA-N
MW253.21 g/mol
LogP3.05
Rot. Bonds5

About N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine

N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 64554825) has the molecular formula C11H12F5N and a molecular weight of 253.21 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID64554825
Molecular FormulaC11H12F5N
Molecular Weight253.21 g/mol
Exact Mass253.09
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESFc1cc(F)cc(CCNCCC(F)(F)F)c1
InChIInChI=1S/C11H12F5N/c12-9-5-8(6-10(13)7-9)1-3-17-4-2-11(14,15)16/h5-7,17H,1-4H2
InChIKeyKBUNAASROQQCJB-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-difluorophenyl)ethylamino]ethanol
CID 62603879
3,3,3-trifluoro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 64554820
5-[2-(3,5-difluorophenyl)ethylamino]pentan-1-ol
CID 62603706
N-[2-(3,5-difluorophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
CID 116789040
2-[2-(3,5-difluorophenyl)ethylamino]acetonitrile
CID 62615420
3-[2-(3,5-difluorophenyl)ethylamino]propanamide
CID 62605689
2-(3,5-difluorophenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 62616300
N-[2-(3,5-difluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525148
N-ethyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 79021470
2-[2-[2-(3,5-difluorophenyl)ethylamino]ethoxy]ethanol
CID 62603880
N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine
CID 151672392
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine (CID 64554825) is N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine is Fc1cc(F)cc(CCNCCC(F)(F)F)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is KBUNAASROQQCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N/c12-9-5-8(6-10(13)7-9)1-3-17-4-2-11(14,15)16/h5-7,17H,1-4H2.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 253.21 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 64554825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).