4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine

C18H19ClF3NO — CID 141197585

IUPAC4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NO/c1-17(2,23)9-8-12-6-7-15(11-16(12)19)24-14-5-3-4-13(10-14)18(20,21)22/h3-7,10-11H,8-9,23H2,1-2H3
InChIKeyPMMMGBGWZMOWIF-UHFFFAOYSA-N
MW357.80 g/mol
LogP5.82
Rot. Bonds5

About 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine

4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine (PubChem CID 141197585) has the molecular formula C18H19ClF3NO and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
PubChem CID141197585
Molecular FormulaC18H19ClF3NO
Molecular Weight357.80 g/mol
Exact Mass357.11
IUPAC Name4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NO/c1-17(2,23)9-8-12-6-7-15(11-16(12)19)24-14-5-3-4-13(10-14)18(20,21)22/h3-7,10-11H,8-9,23H2,1-2H3
InChIKeyPMMMGBGWZMOWIF-UHFFFAOYSA-N
XLogP5.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.80
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
CID 142698843
2-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]acetaldehyde
CID 86049649
2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
CID 10118339
tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
CID 162554791
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
CID 163899955
2-chloro-4-[3-(trifluoromethyl)phenoxy]benzenediazonium
CID 160586100
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
CID 68588137
bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium
CID 69008899
4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-2-amine
CID 83808880

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine?
The IUPAC name of 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine (CID 141197585) is 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine?
The canonical SMILES for 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine is CC(C)(N)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine?
The InChIKey is PMMMGBGWZMOWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO/c1-17(2,23)9-8-12-6-7-15(11-16(12)19)24-14-5-3-4-13(10-14)18(20,21)22/h3-7,10-11H,8-9,23H2,1-2H3.
What are the key properties of 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine?
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine has a molecular weight of 357.80 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine is sourced from PubChem (CID 141197585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).