N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine

C17H12ClF3N2O — CID 141205664

IUPACN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(NC3=CC=NC3)cc2Cl)c1
InChIInChI=1S/C17H12ClF3N2O/c18-15-9-12(23-13-6-7-22-10-13)4-5-16(15)24-14-3-1-2-11(8-14)17(19,20)21/h1-9,23H,10H2
InChIKeyDAJQFWTWCADJNI-UHFFFAOYSA-N
MW352.74 g/mol
LogP5.53
Rot. Bonds4

About N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine (PubChem CID 141205664) has the molecular formula C17H12ClF3N2O and a molecular weight of 352.74 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine
PubChem CID141205664
Molecular FormulaC17H12ClF3N2O
Molecular Weight352.74 g/mol
Exact Mass352.06
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(NC3=CC=NC3)cc2Cl)c1
InChIInChI=1S/C17H12ClF3N2O/c18-15-9-12(23-13-6-7-22-10-13)4-5-16(15)24-14-3-1-2-11(8-14)17(19,20)21/h1-9,23H,10H2
InChIKeyDAJQFWTWCADJNI-UHFFFAOYSA-N
XLogP5.53
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.74
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2H-pyrrol-3-amine
CID 141211571
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484759
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine
CID 156697668
[3-fluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]hydrazine
CID 22142155
6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine
CID 157036896
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
[3-fluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]hydrazine;hydrochloride
CID 22142154
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 67520384
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
CID 11620908
2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
CID 162313792
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine
CID 71170941

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine (CID 141205664) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine is FC(F)(F)c1cccc(Oc2ccc(NC3=CC=NC3)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine?
The InChIKey is DAJQFWTWCADJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O/c18-15-9-12(23-13-6-7-22-10-13)4-5-16(15)24-14-3-1-2-11(8-14)17(19,20)21/h1-9,23H,10H2.
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine?
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine has a molecular weight of 352.74 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine is sourced from PubChem (CID 141205664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).