4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde

C12H13F2NO — CID 63052736

IUPAC4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde
SMILESCN(CC1CC1)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C12H13F2NO/c1-15(6-8-2-3-8)12-10(13)4-9(7-16)5-11(12)14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBGELLZZDQCWZNK-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.62
Rot. Bonds4

About 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde

4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde (PubChem CID 63052736) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde
PubChem CID63052736
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde
SMILESCN(CC1CC1)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C12H13F2NO/c1-15(6-8-2-3-8)12-10(13)4-9(7-16)5-11(12)14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBGELLZZDQCWZNK-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde (CID 63052736) is 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde is CN(CC1CC1)c1c(F)cc(C=O)cc1F.
What is the InChIKey of 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde?
The InChIKey is BGELLZZDQCWZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-15(6-8-2-3-8)12-10(13)4-9(7-16)5-11(12)14/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde?
4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde has a molecular weight of 225.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 63052736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).