(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine

C20H23F4NO — CID 68760009

IUPAC(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C20H23F4NO/c1-13(2)14(3)25-11-16-7-8-18(10-19(16)21)26-12-15-5-4-6-17(9-15)20(22,23)24/h4-10,13-14,25H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyZPEAWWBKOWSTLD-AWEZNQCLSA-N
MW369.40 g/mol
LogP5.56
Rot. Bonds7

About (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine

(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine (PubChem CID 68760009) has the molecular formula C20H23F4NO and a molecular weight of 369.40 g/mol. Its IUPAC name is (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine
PubChem CID68760009
Molecular FormulaC20H23F4NO
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C20H23F4NO/c1-13(2)14(3)25-11-16-7-8-18(10-19(16)21)26-12-15-5-4-6-17(9-15)20(22,23)24/h4-10,13-14,25H,11-12H2,1-3H3/t14-/m0/s1
InChIKeyZPEAWWBKOWSTLD-AWEZNQCLSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 46873110
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
N-[(2R)-butan-2-yl]-1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930799
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)-N-methylazetidine-3-carboxamide
CID 176930532
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930158
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methanamine
CID 79782023
1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol
CID 22564240
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]propan-1-amine;hydrochloride
CID 139814631

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine (CID 68760009) is (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine?
The InChIKey is ZPEAWWBKOWSTLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F4NO/c1-13(2)14(3)25-11-16-7-8-18(10-19(16)21)26-12-15-5-4-6-17(9-15)20(22,23)24/h4-10,13-14,25H,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine?
(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine has a molecular weight of 369.40 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 68760009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).