(4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone

C21H23ClFNO — CID 123633305

IUPAC(4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone
SMILESCc1cc(C(=O)c2c(Cl)ccc(C(C(C)C)C3CC3)c2F)ccc1N
InChIInChI=1S/C21H23ClFNO/c1-11(2)18(13-4-5-13)15-7-8-16(22)19(20(15)23)21(25)14-6-9-17(24)12(3)10-14/h6-11,13,18H,4-5,24H2,1-3H3
InChIKeyXMTPEVILEYFTKG-UHFFFAOYSA-N
MW359.87 g/mol
LogP5.75
Rot. Bonds5

About (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone

(4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone (PubChem CID 123633305) has the molecular formula C21H23ClFNO and a molecular weight of 359.87 g/mol. Its IUPAC name is (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone.

Molecular Properties

Compound Name(4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone
PubChem CID123633305
Molecular FormulaC21H23ClFNO
Molecular Weight359.87 g/mol
Exact Mass359.15
IUPAC Name(4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone
SMILESCc1cc(C(=O)c2c(Cl)ccc(C(C(C)C)C3CC3)c2F)ccc1N
InChIInChI=1S/C21H23ClFNO/c1-11(2)18(13-4-5-13)15-7-8-16(22)19(20(15)23)21(25)14-6-9-17(24)12(3)10-14/h6-11,13,18H,4-5,24H2,1-3H3
InChIKeyXMTPEVILEYFTKG-UHFFFAOYSA-N
XLogP5.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.87
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen
CID 158706057
(3-amino-4-chlorophenyl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65298208
3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide
CID 78116848
(4-amino-3-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 82773780
(4-amino-3-methylphenyl)-(2-fluoro-3-methylphenyl)methanone
CID 81478857
3-amino-4-chloro-N-(1-cyclopropylethyl)benzamide
CID 43533105
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
(4-amino-3-methylphenyl)-(3-chlorothiophen-2-yl)methanone
CID 80531509
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-3-methylbenzamide
CID 63294587
N'-[1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]cyclopentanecarbohydrazide
CID 140666600
(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen
CID 162190195

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone?
The IUPAC name of (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone (CID 123633305) is (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone.
What is the SMILES notation for (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone?
The canonical SMILES for (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone is Cc1cc(C(=O)c2c(Cl)ccc(C(C(C)C)C3CC3)c2F)ccc1N.
What is the InChIKey of (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone?
The InChIKey is XMTPEVILEYFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO/c1-11(2)18(13-4-5-13)15-7-8-16(22)19(20(15)23)21(25)14-6-9-17(24)12(3)10-14/h6-11,13,18H,4-5,24H2,1-3H3.
What are the key properties of (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone?
(4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone has a molecular weight of 359.87 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone is sourced from PubChem (CID 123633305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).