N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride

C16H25ClF2N2 — CID 120844771

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride
SMILESCCN(Cc1ccc(C(F)F)cc1)C1CCCNCC1.Cl
InChIInChI=1S/C16H24F2N2.ClH/c1-2-20(15-4-3-10-19-11-9-15)12-13-5-7-14(8-6-13)16(17)18;/h5-8,15-16,19H,2-4,9-12H2,1H3;1H
InChIKeyKSPZTALMNIJUFR-UHFFFAOYSA-N
MW318.84 g/mol
LogP4.01
Rot. Bonds5

About N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride

N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride (PubChem CID 120844771) has the molecular formula C16H25ClF2N2 and a molecular weight of 318.84 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride
PubChem CID120844771
Molecular FormulaC16H25ClF2N2
Molecular Weight318.84 g/mol
Exact Mass318.17
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride
SMILESCCN(Cc1ccc(C(F)F)cc1)C1CCCNCC1.Cl
InChIInChI=1S/C16H24F2N2.ClH/c1-2-20(15-4-3-10-19-11-9-15)12-13-5-7-14(8-6-13)16(17)18;/h5-8,15-16,19H,2-4,9-12H2,1H3;1H
InChIKeyKSPZTALMNIJUFR-UHFFFAOYSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(difluoromethyl)phenyl]methyl]-N-methylazepan-4-amine;hydrochloride
CID 120845420
N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844817
N-[[4-(difluoromethyl)phenyl]methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624895
4-[[ethyl(piperidin-3-yl)amino]methyl]phenol
CID 63643977
N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844783
N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
CID 120844863
4-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63299452
N-benzyl-N-ethylpyrrolidin-3-amine
CID 53410837
(3S)-N-benzyl-N-ethylpyrrolidin-3-amine
CID 66569411
[4-[[cyclohexyl(ethyl)amino]methyl]phenyl]methanol
CID 110008184
N-[(4-aminophenyl)methyl]-N-ethylcycloheptanamine
CID 82929453

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride (CID 120844771) is N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride is CCN(Cc1ccc(C(F)F)cc1)C1CCCNCC1.Cl.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride?
The InChIKey is KSPZTALMNIJUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2.ClH/c1-2-20(15-4-3-10-19-11-9-15)12-13-5-7-14(8-6-13)16(17)18;/h5-8,15-16,19H,2-4,9-12H2,1H3;1H.
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride?
N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride has a molecular weight of 318.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride is sourced from PubChem (CID 120844771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).