N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine

C14H15ClFN3 — CID 63087158

IUPACN-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
SMILESCCCNC(c1cncnc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFN3/c1-2-5-19-14(11-7-17-9-18-8-11)10-3-4-13(16)12(15)6-10/h3-4,6-9,14,19H,2,5H2,1H3
InChIKeyCJNQNHOYXIYPEB-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.36
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine

N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine (PubChem CID 63087158) has the molecular formula C14H15ClFN3 and a molecular weight of 279.75 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
PubChem CID63087158
Molecular FormulaC14H15ClFN3
Molecular Weight279.75 g/mol
Exact Mass279.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
SMILESCCCNC(c1cncnc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFN3/c1-2-5-19-14(11-7-17-9-18-8-11)10-3-4-13(16)12(15)6-10/h3-4,6-9,14,19H,2,5H2,1H3
InChIKeyCJNQNHOYXIYPEB-UHFFFAOYSA-N
XLogP3.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 62489847
N-[(5-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 114886567
N-[(3-chloro-4-fluorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 63155972
N-[(2-chloro-5-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923966
N-[(3-chloro-4-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 82874215
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
N-[pyridin-4-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 62491202
N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 43497580
N-[(4-propylphenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923416
N-[(4-chloro-3-fluorophenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 107994731
N-[(3-chloro-4-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 81154611
N-[(3-chloro-4-fluorophenyl)-pyridin-3-ylmethyl]ethanamine
CID 63087157

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine (CID 63087158) is N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine is CCCNC(c1cncnc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine?
The InChIKey is CJNQNHOYXIYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3/c1-2-5-19-14(11-7-17-9-18-8-11)10-3-4-13(16)12(15)6-10/h3-4,6-9,14,19H,2,5H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine?
N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine has a molecular weight of 279.75 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine is sourced from PubChem (CID 63087158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).