5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine

C18H21ClF3N3O — CID 135282767

IUPAC5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(COc1ccc(-c2ccnc(C(F)(F)F)n2)cc1Cl)CC(C)(C)N
InChIInChI=1S/C18H21ClF3N3O/c1-11(9-17(2,3)23)10-26-15-5-4-12(8-13(15)19)14-6-7-24-16(25-14)18(20,21)22/h4-8,11H,9-10,23H2,1-3H3
InChIKeyXGNBKXZOAQRSSR-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.96
Rot. Bonds6

About 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine

5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135282767) has the molecular formula C18H21ClF3N3O and a molecular weight of 387.83 g/mol. Its IUPAC name is 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135282767
Molecular FormulaC18H21ClF3N3O
Molecular Weight387.83 g/mol
Exact Mass387.13
IUPAC Name5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(COc1ccc(-c2ccnc(C(F)(F)F)n2)cc1Cl)CC(C)(C)N
InChIInChI=1S/C18H21ClF3N3O/c1-11(9-17(2,3)23)10-26-15-5-4-12(8-13(15)19)14-6-7-24-16(25-14)18(20,21)22/h4-8,11H,9-10,23H2,1-3H3
InChIKeyXGNBKXZOAQRSSR-UHFFFAOYSA-N
XLogP4.96
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,4-dimethyl-1-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]pentan-2-amine
CID 135390625
(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135282218
(4S)-2,4-dimethyl-5-[[6-(2-methyl-4-pyridinyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine
CID 118419976
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
5-[4-(7-fluoroquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 118420541
5-[[4-chloro-6-(6-chloroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118420173
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
4-(4-methoxyphenyl)-2-(trifluoromethyl)pyrimidine
CID 116903673
5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline
CID 88958999
4-(3-chloro-4-methoxyphenyl)pyrimidin-2-amine
CID 82291455
7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane
CID 145286225
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine (CID 135282767) is 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine is CC(COc1ccc(-c2ccnc(C(F)(F)F)n2)cc1Cl)CC(C)(C)N.
What is the InChIKey of 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is XGNBKXZOAQRSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O/c1-11(9-17(2,3)23)10-26-15-5-4-12(8-13(15)19)14-6-7-24-16(25-14)18(20,21)22/h4-8,11H,9-10,23H2,1-3H3.
What are the key properties of 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine?
5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 387.83 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135282767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).