N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline

C18H20F3NO — CID 66969217

IUPACN-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline
SMILESCC(C)[C@H](COc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO/c1-13(2)17(12-23-16-6-4-3-5-7-16)22-15-10-8-14(9-11-15)18(19,20)21/h3-11,13,17,22H,12H2,1-2H3/t17-/m0/s1
InChIKeyWIZKXCMQGRTBRV-KRWDZBQOSA-N
MW323.36 g/mol
LogP5.22
Rot. Bonds6

About N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline

N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline (PubChem CID 66969217) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline
PubChem CID66969217
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC NameN-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline
SMILESCC(C)[C@H](COc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO/c1-13(2)17(12-23-16-6-4-3-5-7-16)22-15-10-8-14(9-11-15)18(19,20)21/h3-11,13,17,22H,12H2,1-2H3/t17-/m0/s1
InChIKeyWIZKXCMQGRTBRV-KRWDZBQOSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 23160674
4-(trifluoromethyl)-N-(2,5,5-trimethylhexan-3-yl)aniline
CID 59205123
(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
CID 66968951
3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 151298465
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
CID 58834443
N-(1-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 43192853
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159442431
3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 135263729
N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline
CID 43686735
N-propan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 43425654

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline (CID 66969217) is N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline is CC(C)[C@H](COc1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline?
The InChIKey is WIZKXCMQGRTBRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20F3NO/c1-13(2)17(12-23-16-6-4-3-5-7-16)22-15-10-8-14(9-11-15)18(19,20)21/h3-11,13,17,22H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline?
N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline has a molecular weight of 323.36 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 66969217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).