1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine

C12H11BrFN3 — CID 114110717

IUPAC1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine
SMILESFc1cc(CNCc2ccncn2)ccc1Br
InChIInChI=1S/C12H11BrFN3/c13-11-2-1-9(5-12(11)14)6-16-7-10-3-4-15-8-17-10/h1-5,8,16H,6-7H2
InChIKeyNUKCZRCKEVAAAY-UHFFFAOYSA-N
MW296.14 g/mol
LogP2.67
Rot. Bonds4

About 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine

1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine (PubChem CID 114110717) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine
PubChem CID114110717
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine
SMILESFc1cc(CNCc2ccncn2)ccc1Br
InChIInChI=1S/C12H11BrFN3/c13-11-2-1-9(5-12(11)14)6-16-7-10-3-4-15-8-17-10/h1-5,8,16H,6-7H2
InChIKeyNUKCZRCKEVAAAY-UHFFFAOYSA-N
XLogP2.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-N-(pyrimidin-4-ylmethyl)methanamine
CID 62748377
4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 107609420
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 78981347
1-pyridin-3-yl-N-(pyrimidin-4-ylmethyl)methanamine
CID 62760396
4-[(3,4-dibromophenyl)methyl]pyrimidine
CID 174952380
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 78981330
N-[(4-bromo-3-fluorophenyl)methyl]pyrimidin-5-amine
CID 107587862
2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103773737
1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275273

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine (CID 114110717) is 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine is Fc1cc(CNCc2ccncn2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine?
The InChIKey is NUKCZRCKEVAAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c13-11-2-1-9(5-12(11)14)6-16-7-10-3-4-15-8-17-10/h1-5,8,16H,6-7H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine?
1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine has a molecular weight of 296.14 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine is sourced from PubChem (CID 114110717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).