1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride

C9H8ClF6N — CID 169321688

IUPAC1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.NC(c1cccc(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/C9H7F6N.ClH/c10-6-4(7(16)9(13,14)15)2-1-3-5(6)8(11)12;/h1-3,7-8H,16H2;1H
InChIKeyWTNDRXAKYLOGJM-UHFFFAOYSA-N
MW279.61 g/mol
LogP3.75
Rot. Bonds2

About 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride

1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 169321688) has the molecular formula C9H8ClF6N and a molecular weight of 279.61 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID169321688
Molecular FormulaC9H8ClF6N
Molecular Weight279.61 g/mol
Exact Mass279.02
IUPAC Name1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.NC(c1cccc(C(F)F)c1F)C(F)(F)F
InChIInChI=1S/C9H7F6N.ClH/c10-6-4(7(16)9(13,14)15)2-1-3-5(6)8(11)12;/h1-3,7-8H,16H2;1H
InChIKeyWTNDRXAKYLOGJM-UHFFFAOYSA-N
XLogP3.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-difluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 75480584
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
CID 171245844
2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethanamine;hydrochloride
CID 166403152
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66510253
(1R)-2,2,2-trifluoro-1-(2,3,4-trifluorophenyl)ethanamine
CID 66511402
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
(1S)-1-(2,3-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 159492909
(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-yn-1-amine
CID 164564284
(1S)-1-[2-(difluoromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanamine
CID 66511138
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride (CID 169321688) is 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride is Cl.NC(c1cccc(C(F)F)c1F)C(F)(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is WTNDRXAKYLOGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N.ClH/c10-6-4(7(16)9(13,14)15)2-1-3-5(6)8(11)12;/h1-3,7-8H,16H2;1H.
What are the key properties of 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride?
1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 279.61 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 169321688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).