2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid

C10H18F2N2O2 — CID 139389099

IUPAC2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid
SMILESO=C(O)NCCNCC1CCC(F)(F)CC1
InChIInChI=1S/C10H18F2N2O2/c11-10(12)3-1-8(2-4-10)7-13-5-6-14-9(15)16/h8,13-14H,1-7H2,(H,15,16)
InChIKeyIJBAHQFBNHRQEZ-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.67
Rot. Bonds5

About 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid

2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid (PubChem CID 139389099) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid
PubChem CID139389099
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid
SMILESO=C(O)NCCNCC1CCC(F)(F)CC1
InChIInChI=1S/C10H18F2N2O2/c11-10(12)3-1-8(2-4-10)7-13-5-6-14-9(15)16/h8,13-14H,1-7H2,(H,15,16)
InChIKeyIJBAHQFBNHRQEZ-UHFFFAOYSA-N
XLogP1.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)piperidine-4-carboxamide
CID 176759497
2-chloro-N-[1-(4,4-difluorocyclohexyl)-2-methylpropan-2-yl]acetamide
CID 67530857
3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid
CID 122012735
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
1-[(4,4-difluorocyclohexyl)methyl]-2-methylguanidine
CID 164655466
3,3-difluoro-N-[2-(2-methoxyethylamino)ethyl]cyclopentane-1-carboxamide
CID 114226519
N-tert-butyl-3-[(3,3-difluorocyclopentyl)methylamino]propanamide
CID 114223914
N-[(3,3-difluorocyclopentyl)methyl]propanamide
CID 131084528
2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide
CID 165074529
[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]carbamic acid
CID 68841048
(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride
CID 138958473
(4,4-difluorocyclohexyl)methanol;ethane
CID 162726117

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid (CID 139389099) is 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid is O=C(O)NCCNCC1CCC(F)(F)CC1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid?
The InChIKey is IJBAHQFBNHRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c11-10(12)3-1-8(2-4-10)7-13-5-6-14-9(15)16/h8,13-14H,1-7H2,(H,15,16).
What are the key properties of 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid?
2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid has a molecular weight of 236.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid is sourced from PubChem (CID 139389099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).