2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline

C16H12ClF7N2O2 — CID 87885396

IUPAC2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)F)ccc1N.O=C(O)c1ccnc(Cl)c1
InChIInChI=1S/C10H8F7N.C6H4ClNO2/c1-5-4-6(2-3-7(5)18)8(11,12)9(13,14)10(15,16)17;7-5-3-4(6(9)10)1-2-8-5/h2-4H,18H2,1H3;1-3H,(H,9,10)
InChIKeySIYMYSFYYZIDGV-UHFFFAOYSA-N
MW432.72 g/mol
LogP5.30
Rot. Bonds3

About 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline

2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline (PubChem CID 87885396) has the molecular formula C16H12ClF7N2O2 and a molecular weight of 432.72 g/mol. Its IUPAC name is 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline.

Molecular Properties

Compound Name2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline
PubChem CID87885396
Molecular FormulaC16H12ClF7N2O2
Molecular Weight432.72 g/mol
Exact Mass432.05
IUPAC Name2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)F)ccc1N.O=C(O)c1ccnc(Cl)c1
InChIInChI=1S/C10H8F7N.C6H4ClNO2/c1-5-4-6(2-3-7(5)18)8(11,12)9(13,14)10(15,16)17;7-5-3-4(6(9)10)1-2-8-5/h2-4H,18H2,1H3;1-3H,(H,9,10)
InChIKeySIYMYSFYYZIDGV-UHFFFAOYSA-N
XLogP5.30
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-pyridinyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752678
2-chloro-N-(3-iodo-4-methylphenyl)pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid
CID 158279059
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
4-[(2-chloropyridine-4-carbonyl)amino]-3-fluorobenzoic acid
CID 103871818
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 25258346
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-chloropyridine-4-carboxamide
CID 61217075
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
5-amino-N-(2-chloro-4-pyridinyl)-2,4-dimethylbenzamide
CID 102705824
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263258
(4-amino-3-methylphenyl)-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]methanone
CID 146321445
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline?
The IUPAC name of 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline (CID 87885396) is 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline.
What is the SMILES notation for 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline?
The canonical SMILES for 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline is Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)ccc1N.O=C(O)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline?
The InChIKey is SIYMYSFYYZIDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7N.C6H4ClNO2/c1-5-4-6(2-3-7(5)18)8(11,12)9(13,14)10(15,16)17;7-5-3-4(6(9)10)1-2-8-5/h2-4H,18H2,1H3;1-3H,(H,9,10).
What are the key properties of 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline?
2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline has a molecular weight of 432.72 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-4-carboxylic acid;4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methylaniline is sourced from PubChem (CID 87885396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).