4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride

C14H17Cl2F3N2O2 — CID 120917692

IUPAC4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C14H16ClF3N2O2.ClH/c15-11-2-1-9(7-10(11)14(16,17)18)20-12(21)13(8-19)3-5-22-6-4-13;/h1-2,7H,3-6,8,19H2,(H,20,21);1H
InChIKeyHMKDHQGARIWNTQ-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.47
Rot. Bonds3

About 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120917692) has the molecular formula C14H17Cl2F3N2O2 and a molecular weight of 373.20 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
PubChem CID120917692
Molecular FormulaC14H17Cl2F3N2O2
Molecular Weight373.20 g/mol
Exact Mass372.06
IUPAC Name4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C14H16ClF3N2O2.ClH/c15-11-2-1-9(7-10(11)14(16,17)18)20-12(21)13(8-19)3-5-22-6-4-13;/h1-2,7H,3-6,8,19H2,(H,20,21);1H
InChIKeyHMKDHQGARIWNTQ-UHFFFAOYSA-N
XLogP3.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119697626
4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride
CID 120934021
4-(aminomethyl)-N-[3-chloro-4-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926896
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80587920
1-(aminomethyl)-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119708329
4-(aminomethyl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]oxane-4-carboxamide
CID 120927737
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115294569
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride (CID 120917692) is 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is HMKDHQGARIWNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2.ClH/c15-11-2-1-9(7-10(11)14(16,17)18)20-12(21)13(8-19)3-5-22-6-4-13;/h1-2,7H,3-6,8,19H2,(H,20,21);1H.
What are the key properties of 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 373.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120917692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).