(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride

C9H7Cl2F6NO — CID 171242411

IUPAC(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF6NO.ClH/c10-5-3-4(7(17)8(11,12)13)1-2-6(5)18-9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m1./s1
InChIKeyBUTNDXWKZWBXKF-OGFXRTJISA-N
MW330.06 g/mol
LogP4.22
Rot. Bonds2

About (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride

(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 171242411) has the molecular formula C9H7Cl2F6NO and a molecular weight of 330.06 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID171242411
Molecular FormulaC9H7Cl2F6NO
Molecular Weight330.06 g/mol
Exact Mass328.98
IUPAC Name(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF6NO.ClH/c10-5-3-4(7(17)8(11,12)13)1-2-6(5)18-9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m1./s1
InChIKeyBUTNDXWKZWBXKF-OGFXRTJISA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312474
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311761
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171263526
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171251448
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512002
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride (CID 171242411) is (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride is Cl.N[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is BUTNDXWKZWBXKF-OGFXRTJISA-N. The full InChI is InChI=1S/C9H6ClF6NO.ClH/c10-5-3-4(7(17)8(11,12)13)1-2-6(5)18-9(14,15)16;/h1-3,7H,17H2;1H/t7-;/m1./s1.
What are the key properties of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 330.06 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 171242411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).