(4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine

C17H18ClF2N — CID 105050632

IUPAC(4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine
SMILESCC(C)Cc1cccc(C(N)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C17H18ClF2N/c1-10(2)6-11-4-3-5-12(7-11)17(21)13-8-16(20)14(18)9-15(13)19/h3-5,7-10,17H,6,21H2,1-2H3
InChIKeyUCAXXVYJALKAJH-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.86
Rot. Bonds4

About (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine

(4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine (PubChem CID 105050632) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine.

Molecular Properties

Compound Name(4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine
PubChem CID105050632
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine
SMILESCC(C)Cc1cccc(C(N)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C17H18ClF2N/c1-10(2)6-11-4-3-5-12(7-11)17(21)13-8-16(20)14(18)9-15(13)19/h3-5,7-10,17H,6,21H2,1-2H3
InChIKeyUCAXXVYJALKAJH-UHFFFAOYSA-N
XLogP4.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanol
CID 115838226
(2,3-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 105050770
(3,4-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 116543886
(4-chloro-3-methylphenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 105050742
(2,5-dibromothiophen-3-yl)-[3-(2-methylpropyl)phenyl]methanamine
CID 107969258
(2,4-dibromophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 107946916
(3,5-dichloro-2-pyridinyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 116544792
(4-bromophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 116543839
(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 82782889
1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018615
(4-chloro-2,5-difluorophenyl)-(2,3-dichlorophenyl)methanamine
CID 115851173
1-chloro-4-[1-chloro-2-(3-chlorophenyl)ethyl]-2,5-difluorobenzene
CID 82771839

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine?
The IUPAC name of (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine (CID 105050632) is (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine.
What is the SMILES notation for (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine?
The canonical SMILES for (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine is CC(C)Cc1cccc(C(N)c2cc(F)c(Cl)cc2F)c1.
What is the InChIKey of (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine?
The InChIKey is UCAXXVYJALKAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-10(2)6-11-4-3-5-12(7-11)17(21)13-8-16(20)14(18)9-15(13)19/h3-5,7-10,17H,6,21H2,1-2H3.
What are the key properties of (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine?
(4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine has a molecular weight of 309.79 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,5-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanamine is sourced from PubChem (CID 105050632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).